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CHEBI:195556 - numidargistat

ChEBI IDCHEBI:195556
ChEBI Namenumidargistat
Stars
DefinitionAn aminopyrrolidine that is pyrrolidine substituted by (2S)-2-aminopropanoyl, amino, carboxy, and 3-boronopropyl groups at positions 1, 3, 3, and 4 (the 3R,4S-stereoisomer). It is a selective arginase inhibitor being developed by Calithera Biosciences for the treatment of solid tumours.
Last Modified18 August 2023
Submitterdoughowe
DownloadsMolfile
FormulaC11H22BN3O5
Net Charge0
Average Mass287.125
Monoisotopic Mass287.16525
SMILESC[C@H](N)C(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChIInChI=1S/C11H22BN3O5/c1-7(13)9(16)15-5-8(3-2-4-12(19)20)11(14,6-15)10(17)18/h7-8,19-20H,2-6,13-14H2,1H3,(H,17,18)/t7-,8-,11-/m0/s1
InChIKeyZZJLMZYUGLJBSO-LAEOZQHASA-N
Roles Classification
Chemical Roles:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Roles:
EC 3.5.3.1 (arginase) inhibitor  An EC 3.5.3.* (non-peptide linear amidine C-N hydrolase) inhibitor that interferes with the action of arginase (EC 3.5.3.1).
immunomodulator  Biologically active substance whose activity affects or plays a role in the functioning of the immune system.
Applications:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
immunomodulator  Biologically active substance whose activity affects or plays a role in the functioning of the immune system.
ChEBI Ontology
Outgoing Relation(s)
numidargistat (CHEBI:195556) has role antineoplastic agent (CHEBI:35610)
numidargistat (CHEBI:195556) has role EC 3.5.3.1 (arginase) inhibitor (CHEBI:195561)
numidargistat (CHEBI:195556) has role immunomodulator (CHEBI:50846)
numidargistat (CHEBI:195556) is a N-acylpyrrolidine (CHEBI:46766)
numidargistat (CHEBI:195556) is a amino monocarboxylic acid (CHEBI:52448)
numidargistat (CHEBI:195556) is a aminopyrrolidine (CHEBI:46769)
numidargistat (CHEBI:195556) is a boronic acids (CHEBI:38269)
numidargistat (CHEBI:195556) is a primary amino compound (CHEBI:50994)
numidargistat (CHEBI:195556) is a pyrrolidinecarboxylic acid (CHEBI:46767)
IUPAC Name 
(3R,4S)-1-L-alanyl-3-amino-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
INNs  Source
numidargistatumWHO MedNet
numidargistatWHO MedNet
numidargistatWHO MedNet
numidargistatWHO MedNet
Synonyms  Source
CB-1158SUBMITTER
INCB001158ChEBI
INCB 001158ChEBI
INCB-001158ChEBI
CB1158ChEBI
CB 1158ChEBI
Manual XrefsDatabases
D11792KEGG DRUG
DB15286DrugBank
Registry NumbersSources
CAS:2095732-06-0KEGG DRUG
Citations